1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-methylbut-2-en-1-one

• ChemBase ID: 317654
• Molecular Formular: C16H29N3O
• Molecular Mass: 279.42096
• Monoisotopic Mass: 279.23106256
• SMILES: C12(N(CCCN(C(=O)C=C(C)C)C1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)C=C(C)C
• InChI: InChI=1S/C16H29N3O/c1-14(2)12-15(20)19-9-5-8-18(4)16(13-19)6-10-17(3)11-7-16/h12H,5-11,13H2,1-4H3
• InChIKey: BHWYMVAGOZMKRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-methylbut-2-en-1-one
• IUPAC Traditional name: 1-{3,7-dimethyl-3,7,11-triazaspiro[5.6]dodecan-11-yl}-3-methylbut-2-en-1-one
• Synonyms: 3,7-dimethyl-11-(3-methylbut-2-enoyl)-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -4.037241
• LogD (pH = 7.4): -1.4030641
• Log P: 0.6610072
• Molar Refractivity: 85.1187 cm^3
• Polarizability: 32.766968 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.91
• LOG S: -2.87
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 1